(6R)-6-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 345120
• 分子式: C19H22N6O4
• 平均质量: 398.41578
• 单一同位素质量: 398.17025321
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)[C@@H]2NC(=O)NC(=O)C2)CC1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)N[C@H](C1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H22N6O4/c1-23-19(29)25(13-5-3-2-4-6-13)16(22-23)12-7-9-24(10-8-12)17(27)14-11-15(26)21-18(28)20-14/h2-6,12,14H,7-11H2,1H3,(H2,20,21,26,28)/t14-/m1/s1
• InChIKey: MMIGPGUDCPNRKZ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: (6R)-6-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione
• 别名: (6R)-6-{[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.158161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04095104
• LogD (pH = 7.4): -0.041025016
• Log P: -0.040950093
• 摩尔折射率: 101.6658 cm^3
• 极化性: 38.886204 Å^3
• 极化表面积: 114.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.33
• 极化表面积: 118.33 Å^2
• 可自由旋转的化学键: 3